MMsINC Database Search


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MMsINC code: MMs00630528

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(CCC)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-12-19-15-11-7-6-10-14(15)18-16(19)17-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9169 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.42524	SlogP: 3.8754	Reactive groups: 0

Topological Properties
Globularity: 0.0826565	Sterimol/B1: 2.0422	Sterimol/B2: 2.82596	Sterimol/B3: 3.87887
Sterimol/B4: 9.62124	Sterimol/L: 14.0403

Surface and Volume Properties
Accessible surface: 503.155	Positive charged surface: 323.899	Negative charged surface: 179.256	Volume: 266.875
Hydrophobic surface: 430.95	Hydrophilic surface: 72.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00630529
CHEMBRIDGE-ZINC00508254